Acta Crystallographica Section B

Structural Science

Volume 59, Part 4 (August 2003)

research papers

Acta Cryst. (2003). B59, 527-536 [ doi:10.1107/S0108768103011297 ]

Structural phases of hexamethylenetetramine-pimelic acid (1/1): a unified description based on a stacking model

M. Gardon, C. B. Pinheiro and G. Chapuis

Abstract: The thermotropic phase diagram of 1:1 co-crystals of hexamethylenetetramine and pimelic acid (heptanedioic acid) is investigated. Three crystalline phases are identified at ambient pressure. Phase I is disordered, as revealed by diffuse rods in its diffraction pattern. When the temperature is lowered the diffuse streaks disappear in Phase II, but superstructure reflections emerge indicating an ordering process of the structure through a non-ferroic, or at least non-ferroelastic, phase transition. Phase II is mainly characterized by an unusual distribution of its reflection intensities. Phase III is reached through a ferroelastic phase transition that induces twinned domains. A model based on the stacking of an elementary layer is proposed with the aim of describing the structures in a unified framework. Depending on the value of the unique stacking parameter [bold eta] , each of the different structures observed can be reproduced by this model. Its validity is then tested by a series of simulations reproducing the main features of the diffraction patterns such as the diffuse scattering streaks, the occurrence of superstructure peaks at lower temperature and twinning.

Keywords: stacking model; thermotropic phase diagram; phase transition.


	Structure factor file (CIF format) (786.9 kbytes) Contains datablock PhaseIII

	Structure factor file (CIF format) (120.7 kbytes) Contains datablock PhaseII

	Structure factor file (CIF format) (37.0 kbytes) Contains datablock PhaseI

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